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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:20 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031000

Secondary Accession Numbers

HMDB31000

Metabolite Identification

Common Name

(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate

Description

(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031000
     RDKit          3D
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    7.5953   -0.9032    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.7301    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3309    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.0460    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.1889    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    0.4741   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.7371   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.0787   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.2777   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.6734    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.0016    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.0647    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7640   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.6938    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.5413    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.8866    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -1.1488   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -1.4906   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992    0.1101   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.3904   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048   -0.9463    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -0.2162    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.7718   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.1566   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.4200   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.7965   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.7865    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.4282    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.2762    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.7386    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -1.1108    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.4944   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.3298    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    0.8790    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -0.4409   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -1.3480   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.1084   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv0541 05061305392D          

 17 16  0  0  0  0            999 V2000
   -4.5079    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031000

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C#CC#CCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,14H,10-13H2,1-3H3/b5-4-

> <INCHI_KEY>
KWRUHFXUFNAAJG-PLNGDYQASA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.3181

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.230629880382466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.153474627333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0356426822069675

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.5083

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031000
     RDKit          3D
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    7.5953   -0.9032    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.7301    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3309    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.0460    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.1889    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    0.4741   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.7371   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.0787   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.2777   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.6734    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.0016    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.0647    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7640   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.6938    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.5413    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.8866    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -1.1488   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -1.4906   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992    0.1101   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.3904   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048   -0.9463    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -0.2162    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.7718   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.1566   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.4200   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.7965   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.7865    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.4282    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.2762    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.7386    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -1.1108    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.4944   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.3298    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    0.8790    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -0.4409   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -1.3480   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.1084   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.415   3.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.748   2.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.748   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.747  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   17                                                       
CONECT   13   14   15                                                       
CONECT   14    2    3   13                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0031000
HETATM    1  C1  UNL     1       7.595  -0.903   0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.440  -0.730   1.629  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.281  -0.331   2.124  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.136  -0.046   1.311  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.181   0.189   0.608  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.076   0.474  -0.234  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.138   0.737  -0.953  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.009   1.079  -1.823  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.179   0.278  -1.332  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.440   0.673   0.092  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.524   0.002   0.676  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.824   0.065   0.193  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.030   0.764  -0.823  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.857  -0.694   0.910  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.227  -0.541   0.284  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.684   0.887   0.265  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.287  -1.149  -1.093  1.00  0.00           C  
HETATM   18  H1  UNL     1       8.478  -1.491  -0.102  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.599   0.110  -0.309  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.643  -1.390  -0.217  1.00  0.00           H  
HETATM   21  H4  UNL     1       8.305  -0.946   2.229  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.202  -0.216   3.192  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.188   0.772  -2.882  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.848   2.157  -1.771  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.033   0.420  -1.993  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.099  -0.796  -1.351  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.590   1.786   0.103  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.467   0.428   0.689  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.936  -0.276   1.946  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.551  -1.739   1.005  1.00  0.00           H  
HETATM   31  H14 UNL     1      -5.936  -1.111   0.927  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.239   1.494  -0.533  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.512   1.330   1.275  1.00  0.00           H  
HETATM   34  H17 UNL     1      -6.796   0.879   0.136  1.00  0.00           H  
HETATM   35  H18 UNL     1      -4.936  -0.441  -1.881  1.00  0.00           H  
HETATM   36  H19 UNL     1      -6.353  -1.348  -1.326  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.753  -2.108  -1.114  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   21
CONECT    3    4   22
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   29   30
CONECT   15   16   17   31
CONECT   16   32   33   34
CONECT   17   35   36   37
END

HMDB0031000
     RDKit          3D
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate
 37 36  0  0  0  0  0  0  0  0999 V2000
    7.5953   -0.9032    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -0.7301    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.3309    2.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1356   -0.0460    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.1889    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    0.4741   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    0.7371   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    1.0787   -1.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    0.2777   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.6734    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.0016    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    0.0647    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.7640   -0.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.6938    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273   -0.5413    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    0.8866    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -1.1488   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783   -1.4906   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992    0.1101   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.3904   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048   -0.9463    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -0.2162    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.7718   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.1566   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.4200   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.7965   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.7865    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.4282    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.2762    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -1.7386    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360   -1.1108    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.4944   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120    1.3298    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    0.8790    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -0.4409   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -1.3480   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.1084   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₁₅H₂₀O₂

Average Molecular Weight

232.3181

Monoisotopic Molecular Weight

232.146329884

IUPAC Name

(8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate

Traditional Name

(8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

C\C=C/C#CC#CCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,14H,10-13H2,1-3H3/b5-4-

InChI Key

KWRUHFXUFNAAJG-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031000)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031000)

Source

Endogenous

Endogenous (HMDB: HMDB0031000)

Plant

Plant (HMDB: HMDB0031000)

Animal

Animal (HMDB: HMDB0031000)

Exogenous

Food

Food (HMDB: HMDB0031000)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031000)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031000)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031000)

Lipid metabolism pathway (HMDB: HMDB0031000)

Cellular process

Cell signaling (HMDB: HMDB0031000)

Biochemical process

Lipid transport (HMDB: HMDB0031000)

Role

Biological role

Energy source (HMDB: HMDB0031000)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031000)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0096 g/L	ALOGPS
logP	4.23	ALOGPS
logP	4.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.51 m³·mol⁻¹	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	163.457	31661259
DarkChem	[M-H]-	159.521	31661259
DeepCCS	[M+H]+	158.094	30932474
DeepCCS	[M-H]-	155.737	30932474
DeepCCS	[M-2H]-	189.594	30932474
DeepCCS	[M+Na]+	164.541	30932474
AllCCS	[M+H]+	158.7	32859911
AllCCS	[M+H-H2O]+	155.2	32859911
AllCCS	[M+NH4]+	161.9	32859911
AllCCS	[M+Na]+	162.8	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	161.3	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.46 minutes	32390414
Predicted by Siyang on May 30, 2022	19.0426 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.96 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2894.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	628.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	390.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	881.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	877.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1596.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	574.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1626.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	557.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	365.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	580.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate	C\C=C/C#CC#CCCCOC(=O)CC(C)C	2652.0	Standard polar	33892256
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate	C\C=C/C#CC#CCCCOC(=O)CC(C)C	1894.3	Standard non polar	33892256
(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate	C\C=C/C#CC#CCCCOC(=O)CC(C)C	1835.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-9600000000-cde8cf9c72e9fac8b0e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 10V, Positive-QTOF	splash10-001i-5490000000-573222b53def4ffaef79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 20V, Positive-QTOF	splash10-001r-9600000000-d70c41e96b1f90488eb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 40V, Positive-QTOF	splash10-0pbl-9100000000-c4a40a772c4327d1dd7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 10V, Negative-QTOF	splash10-001i-8590000000-4c6ac1320b850b3daba1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 20V, Negative-QTOF	splash10-0f89-9810000000-180d4d23dd113bfaa527	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 40V, Negative-QTOF	splash10-0pc0-9300000000-ef92bcaf642ffba53c48	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 10V, Positive-QTOF	splash10-003r-9610000000-d09e7aabffd6c48e246f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 20V, Positive-QTOF	splash10-0fbi-9300000000-c31d61739c3354bea3e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 40V, Positive-QTOF	splash10-004r-9100000000-187b5b76d22c24f0eacf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 10V, Negative-QTOF	splash10-001j-0890000000-23a8c08602cad60cb542	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 20V, Negative-QTOF	splash10-0ue9-4920000000-9e267872d7d8cec27fd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate 40V, Negative-QTOF	splash10-00lr-9300000000-dd6244e34e060f0ea6e2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002988

KNApSAcK ID

Not Available

Chemspider ID

4509562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352705

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate (HMDB0031000)

MOL for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

3D MOL for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

3D SDF for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

3D-SDF for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

PDB for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

3D PDB for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

SMILES for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

INCHI for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

Structure for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

3D Structure for HMDB0031000 ((Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra